Information card for entry 2201536

Structure parameters

• Chemical name: 2-Chloro-1,3-dioxa-2σ^3^λ^3^-phosphaphenanthren-4-one
• Formula: C11 H6 Cl O3 P
• Calculated formula: C11 H6 Cl O3 P
• SMILES: P1(Cl)Oc2c(c3ccccc3cc2)C(=O)O1
• Title of publication: 2-Chloro-1,3-dioxa-2σ^3^λ^3^-phosphaphenanthren-4-one
• Authors of publication: Jones, Peter G.; Kunze, Christine; Freytag, Matthias; Schmutzler, Reinhard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1434 - o1435
• a: 7.1026 ± 0.0006 Å
• b: 8.3633 ± 0.0008 Å
• c: 10.1786 ± 0.001 Å
• α: 103.794 ± 0.003°
• β: 102.52 ± 0.003°
• γ: 113.39 ± 0.003°
• Cell volume: 504.96 ± 0.08 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes